Hi All, who produced this file? If phenix.refine added water with chain S given that protein chains named S were already in that model, then it is a bug that I need to fix. Cheers, Pavel
On Thu, Dec 30, 2021 at 11:05 AM Eleanor Dodson < 0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: > I am not sure whether I have this straight but someone has sent a pdb file > from phenix refinement with these atoms in the pdb file.. > .... > ATOM 5580 N GLY S 18 36.182 44.368 56.021 1.00 79.25 > N > ATOM 5581 CA GLY S 18 37.168 44.349 57.091 1.00 74.78 > C > ATOM 5582 C GLY S 18 37.048 43.211 58.097 1.00 73.20 > C > ATOM 5583 O GLY S 18 37.043 42.043 57.734 1.00 74.31 > O > ATOM 5584 N SER S 19 36.992 43.568 59.375 1.00 75.40 > N > ... > > HETATM11068 O HOH S 16 68.933 60.684 119.353 1.00 32.35 > O > HETATM11069 O HOH S 17 17.772 20.649 91.306 1.00 40.79 > O > HETATM11070 O HOH S 18 23.684 50.229 65.614 1.00 41.00 > O > HETATM11071 O HOH S 19 45.488 71.114 105.890 1.00 51.50 > O > > Then REFMAC gets upset because "residue" S 18 appears twice.. > > Doesnt PHENIX worry about this? or has the user edits these HOH atoms into > the file? > > And what should we do about it > Eleanor > > .... > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
